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Nodeless valence (pseudo)spinors.

W C Ermler1, M M Marino

  • 1Department of Chemistry and Chemical Biology, Stevens Institute of Technology, Hoboken, New Jersey 07030, USA. wermler@stevens-tech.edu

Journal of Chemical Information and Computer Sciences
|February 24, 2001
PubMed
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Small-core relativistic effective core potentials (RECPs) define nodeless valence spinors (NVSs) and pseudospinors (NVPSs), improving atomic calculations. This method reduces errors from large-core RECPs, enhancing accuracy in molecular bonding studies.

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Relativistic Calculations

Background:

  • Relativistic effective core potentials (RECPs) are crucial for accurate atomic and molecular calculations.
  • Large-core RECPs can introduce errors due to nonlocal electron repulsion and arbitrary parameter choices.
  • Small-core RECPs offer a potential solution by explicitly treating outer core electrons.

Purpose of the Study:

  • To define two-component nodeless valence spinors (NVSs) and nodeless valence pseudospinors (NVPSs) using small-core RECPs.
  • To investigate and mitigate errors associated with large-core RECPs in atomic calculations.
  • To report self-consistent field calculations for InH and InCl using NVSs and NVPSs.

Main Methods:

  • Atomic calculations employing small-core relativistic effective core potentials (RECPs).

Related Experiment Videos

  • Definition of two-component nodeless valence spinors (NVSs) and nodeless valence pseudospinors (NVPSs).
  • Self-consistent field calculations in omega-omega coupling for InH and InCl.

    • Main Results:

    • Errors from large-core RECPs are attributed to arbitrary choices in pseudospinor definitions and radial node placement.
    • Calculations using RECPs derived from NVSs and NVPSs for InH and InCl show increased bond distances compared to very-large-core RECPs.
    • Bond length shortening in AmCl+2 is recovered when using very-large-core RECPs derived from nodeless valence (pseudo)spinors.

    Conclusions:

    • Small-core RECPs, defining NVSs and NVPSs, provide a more accurate approach to atomic calculations.
    • This method effectively reduces errors inherent in large-core RECPs, particularly concerning electron repulsion.
    • The findings support the use of nodeless valence (pseudo)spinors for improved accuracy in relativistic calculations of molecular properties.